2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide

C28H51N3O5 — CID 19893841

About 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide

2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide (PubChem CID 19893841) has the molecular formula C28H51N3O5 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide.

Molecular Properties

• Compound Name: 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide
• PubChem CID: 19893841
• Molecular Formula: C28H51N3O5
• Molecular Weight: 509.73 g/mol
• Exact Mass: 509.38
• IUPAC Name: 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide
• SMILES: CCCCCCCCC(C)C(=O)NCC1CCCN1C(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C28H51N3O5/c1-7-8-9-10-11-12-14-21(2)25(33)30-19-22-15-13-18-31(22)23(32)16-17-29-26(34)24-27(3,4)20-35-28(5,6)36-24/h21-22,24H,7-20H2,1-6H3,(H,29,34)(H,30,33)
• InChIKey: XKPPSWFEDOAMLC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.73
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide?

The IUPAC name of 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide (CID 19893841) is 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide.

What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide?

The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide is CCCCCCCCC(C)C(=O)NCC1CCCN1C(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide?

The InChIKey is XKPPSWFEDOAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O5/c1-7-8-9-10-11-12-14-21(2)25(33)30-19-22-15-13-18-31(22)23(32)16-17-29-26(34)24-27(3,4)20-35-28(5,6)36-24/h21-22,24H,7-20H2,1-6H3,(H,29,34)(H,30,33).

What are the key properties of 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide?

2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide has a molecular weight of 509.73 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,5,5-tetramethyl-N-[3-[2-[(2-methyldecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 19893841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).